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#$Date: 2024-07-05 19:45:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715673
loop_
_publ_author_name
'Ghosh, Moushakhi'
'Parvin, Nasrina'
'Panwaria, Prakash'
'Tothadi, Srinu'
'Bakthavatsalam, Rangarajan'
'Therambram, Arshad'
'Khan, Shabana'
_publ_section_title
;
 Diverse structural reactivity patterns of a POCOP ligand with coinage
 metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7763
_journal_page_last               7774
_journal_paper_doi               10.1039/d3dt03921h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C76 H80 Br4 Cu4 O4 P4'
_chemical_formula_sum            'C76 H80 Br4 Cu4 O4 P4'
_chemical_formula_weight         1755.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.991(8)
_cell_angle_beta                 101.226(8)
_cell_angle_gamma                110.003(7)
_cell_formula_units_Z            1
_cell_length_a                   11.012(3)
_cell_length_b                   13.359(3)
_cell_length_c                   15.688(4)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.45
_cell_volume                     2030.7(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0962 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.6599. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         10201
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0806P)²+8.7221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7541
_reflns_number_total             10201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           a1_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715673
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.725
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Restrained distances
 C33-C39 \\sim C40-C36 \\sim C37-C38
 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C32(H32), C2(H2), C28(H28), C31(H31), C30(H30), C4(H4),
 C3(H3), C29(H29), C8(H8), C12(H12), C6(H6), C11(H11), C10(H10), C9(H9), C5(H5),
  C36(H36), C38(H38), C39(H39), C37(H37), C40(H40)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.45302(5) 0.59641(4) 0.42465(3) 0.02889(13) Uani 1 1 d . . . . .
P1 P 0.75397(12) 0.68976(11) 0.30427(9) 0.0295(3) Uani 1 1 d . . . . .
Br2 Br 0.81197(5) 0.65578(6) 0.55584(4) 0.04817(18) Uani 1 1 d . . . . .
P2 P 0.43691(13) 0.28321(10) 0.30273(8) 0.0254(3) Uani 1 1 d . . . . .
Cu2 Cu 0.40658(6) 0.39862(5) 0.40903(4) 0.03251(16) Uani 1 1 d . . . . .
Cu1 Cu 0.67871(6) 0.64509(6) 0.41416(4) 0.03400(16) Uani 1 1 d . . . . .
O2 O 0.3742(3) 0.2789(3) 0.1972(2) 0.0284(7) Uani 1 1 d . . . . .
O1 O 0.6480(3) 0.6475(3) 0.2018(2) 0.0342(8) Uani 1 1 d . . . . .
C18 C 0.4125(4) 0.5678(4) 0.1190(3) 0.0235(9) Uani 1 1 d . . . . .
C17 C 0.2911(4) 0.4743(4) 0.0927(3) 0.0253(9) Uani 1 1 d . . . . .
H17 H 0.214991 0.477479 0.054490 0.030 Uiso 1 1 calc R . . . .
C15 C 0.3849(5) 0.3752(4) 0.1739(3) 0.0242(9) Uani 1 1 d . . . . .
C27 C 0.8881(5) 0.6480(4) 0.2822(4) 0.0316(11) Uani 1 1 d . . . . .
C1 C 0.6081(5) 0.2986(4) 0.3053(3) 0.0298(10) Uani 1 1 d . . . . .
C14 C 0.5094(4) 0.4647(4) 0.2011(3) 0.0271(10) Uani 1 1 d . . . . .
H14 H 0.585929 0.460573 0.237879 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2708(4) 0.3768(4) 0.1171(3) 0.0237(9) Uani 1 1 d . . . . .
C13 C 0.5228(4) 0.5602(4) 0.1751(3) 0.0261(10) Uani 1 1 d . . . . .
C23 C 0.4247(5) 0.6729(4) 0.0898(3) 0.0293(10) Uani 1 1 d . . . . .
C19 C 0.1324(5) 0.2791(4) 0.0869(3) 0.0292(10) Uani 1 1 d . . . . .
C32 C 0.8958(6) 0.6085(5) 0.1961(4) 0.0391(12) Uani 1 1 d . . . . .
H32 H 0.827131 0.599634 0.144452 0.047 Uiso 1 1 calc R . . . .
C2 C 0.7095(6) 0.3531(6) 0.3848(4) 0.0483(15) Uani 1 1 d . . . . .
H2 H 0.689544 0.379967 0.439142 0.058 Uiso 1 1 calc R . . . .
C28 C 0.9906(5) 0.6605(5) 0.3575(4) 0.0404(13) Uani 1 1 d . . . . .
H28 H 0.986604 0.688019 0.417401 0.048 Uiso 1 1 calc R . . . .
C31 C 1.0034(6) 0.5816(5) 0.1846(4) 0.0441(13) Uani 1 1 d . . . . .
H31 H 1.008490 0.554727 0.124935 0.053 Uiso 1 1 calc R . . . .
C30 C 1.1032(6) 0.5936(5) 0.2588(4) 0.0445(14) Uani 1 1 d . . . . .
H30 H 1.176332 0.574434 0.250097 0.053 Uiso 1 1 calc R . . . .
C4 C 0.8725(7) 0.3342(7) 0.3110(5) 0.0562(18) Uani 1 1 d . . . . .
H4 H 0.962547 0.342855 0.313670 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2889(6) 0.6590(5) 0.0281(4) 0.0435(14) Uani 1 1 d . . . . .
H24A H 0.264783 0.601504 -0.029734 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.297181 0.729976 0.016388 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.218482 0.636754 0.058389 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.3481(6) 0.1354(4) 0.2882(4) 0.0374(12) Uani 1 1 d . . . . .
C3 C 0.8418(6) 0.3698(7) 0.3869(5) 0.0556(18) Uani 1 1 d . . . . .
H3 H 0.911406 0.406850 0.442963 0.067 Uiso 1 1 calc R . . . .
C20 C 0.0244(5) 0.3049(5) 0.0302(5) 0.0459(15) Uani 1 1 d . . . . .
H20A H 0.020408 0.372865 0.065358 0.069 Uiso 1 1 calc GR . . . .
H20B H -0.063376 0.242447 0.014295 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.046763 0.315856 -0.025595 0.069 Uiso 1 1 calc GR . . . .
C29 C 1.0974(6) 0.6330(6) 0.3450(4) 0.0472(15) Uani 1 1 d . . . . .
H29 H 1.166585 0.641440 0.396126 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5287(6) 0.6967(5) 0.0370(4) 0.0413(13) Uani 1 1 d . . . . .
H26A H 0.617847 0.713133 0.076898 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.531393 0.761085 0.015499 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.503597 0.631383 -0.015248 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.4631(7) 0.7718(5) 0.1748(4) 0.0459(14) Uani 1 1 d . . . . .
H25A H 0.396150 0.753223 0.208304 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.465134 0.837878 0.156233 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.552354 0.787291 0.214038 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.0885(6) 0.2566(5) 0.1704(4) 0.0437(14) Uani 1 1 d . . . . .
H22A H 0.147916 0.228313 0.203593 0.065 Uiso 1 1 calc GR . . . .
H22B H -0.004764 0.201069 0.150647 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.094233 0.326065 0.210337 0.065 Uiso 1 1 calc GR . . . .
C8 C 0.3123(9) 0.1040(5) 0.3609(5) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.330534 0.159170 0.416219 0.080 Uiso 1 1 calc R . . . .
C21 C 0.1372(6) 0.1740(5) 0.0283(4) 0.0413(13) Uani 1 1 d . . . . .
H21A H 0.164600 0.189185 -0.025069 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.047539 0.112993 0.008391 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.202405 0.152825 0.064123 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.8238(6) 0.8373(5) 0.3186(5) 0.0558(19) Uani 1 1 d D . . . .
C12 C 0.3155(8) 0.0529(5) 0.2069(5) 0.0537(17) Uani 1 1 d . . . . .
H12 H 0.339326 0.072987 0.155972 0.064 Uiso 1 1 calc R . . . .
C6 C 0.6424(8) 0.2663(10) 0.2282(5) 0.095(4) Uani 1 1 d . . . . .
H6 H 0.573985 0.229561 0.171592 0.115 Uiso 1 1 calc R . . . .
C11 C 0.2482(9) -0.0589(6) 0.2001(6) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.223990 -0.114581 0.143915 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2169(10) -0.0889(6) 0.2729(6) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.172497 -0.165533 0.268032 0.092 Uiso 1 1 calc R . . . .
C9 C 0.2492(12) -0.0089(7) 0.3533(7) 0.096(4) Uani 1 1 d . . . . .
H9 H 0.228565 -0.030307 0.404551 0.116 Uiso 1 1 calc R . . . .
C5 C 0.7754(9) 0.2861(11) 0.2311(5) 0.100(4) Uani 1 1 d . . . . .
H5 H 0.797919 0.265687 0.176430 0.119 Uiso 1 1 calc R . . . .
C36 C 0.9172(18) 1.0639(10) 0.3360(14) 0.192(11) Uani 1 1 d D . . . .
H36 H 0.949219 1.141548 0.342375 0.231 Uiso 1 1 calc R . . A .
C38 C 0.8699(12) 0.8837(8) 0.2556(11) 0.129(5) Uani 1 1 d D . . . .
H38 H 0.868511 0.836289 0.200821 0.155 Uiso 1 1 calc R . . . .
C39 C 0.824(2) 0.9067(10) 0.3906(10) 0.182(9) Uani 1 1 d D . . B 1
H39 H 0.793143 0.879842 0.437401 0.218 Uiso 1 1 calc R . . B 1
C37 C 0.9181(12) 0.9963(10) 0.2688(16) 0.173(9) Uani 1 1 d D . . . .
H37 H 0.954193 1.024222 0.224168 0.208 Uiso 1 1 calc R . . . .
C40 C 0.869(3) 1.0226(12) 0.3991(14) 0.301(18) Uani 1 1 d D . . B 1
H40 H 0.865121 1.071943 0.450651 0.361 Uiso 1 1 calc R . . B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Br1 Cu2 76.50(3) . 2_666 ?
Cu1 Br1 Cu2 76.83(3) . 2_666 ?
Cu1 Br1 Cu2 95.30(3) . . ?
O1 P1 Cu1 119.14(14) . . ?
O1 P1 C27 102.3(2) . . ?
O1 P1 C33 98.9(3) . . ?
C27 P1 Cu1 116.33(17) . . ?
C33 P1 Cu1 114.5(3) . . ?
C33 P1 C27 103.0(3) . . ?
Cu1 Br2 Cu2 82.86(3) . 2_666 ?
O2 P2 Cu2 116.33(13) . . ?
O2 P2 C1 101.8(2) . . ?
O2 P2 C7 96.7(2) . . ?
C1 P2 Cu2 118.76(17) . . ?
C1 P2 C7 104.0(3) . . ?
C7 P2 Cu2 116.1(2) . . ?
Br1 Cu2 Br1 103.50(3) . 2_666 ?
Br1 Cu2 Br2 98.68(3) . 2_666 ?
Br2 Cu2 Br1 93.81(3) 2_666 2_666 ?
P2 Cu2 Br1 126.52(5) . . ?
P2 Cu2 Br1 108.92(4) . 2_666 ?
P2 Cu2 Br2 119.77(5) . 2_666 ?
P1 Cu1 Br1 127.63(5) . . ?
P1 Cu1 Br2 125.54(5) . . ?
Br2 Cu1 Br1 106.48(3) . . ?
C15 O2 P2 121.3(3) . . ?
C13 O1 P1 123.2(3) . . ?
C17 C18 C13 115.5(4) . . ?
C17 C18 C23 122.5(4) . . ?
C13 C18 C23 122.0(4) . . ?
C16 C17 C18 126.2(4) . . ?
O2 C15 C14 119.9(4) . . ?
O2 C15 C16 118.6(4) . . ?
C14 C15 C16 121.3(4) . . ?
C32 C27 P1 123.3(4) . . ?
C32 C27 C28 119.0(5) . . ?
C28 C27 P1 117.6(4) . . ?
C2 C1 P2 119.8(4) . . ?
C2 C1 C6 117.7(5) . . ?
C6 C1 P2 122.2(4) . . ?
C13 C14 C15 120.5(4) . . ?
C17 C16 C15 115.4(4) . . ?
C17 C16 C19 122.6(4) . . ?
C15 C16 C19 122.0(4) . . ?
O1 C13 C18 119.3(4) . . ?
O1 C13 C14 119.5(4) . . ?
C14 C13 C18 121.1(4) . . ?
C18 C23 C24 111.4(4) . . ?
C18 C23 C25 109.2(4) . . ?
C26 C23 C18 110.3(4) . . ?
C26 C23 C24 108.0(5) . . ?
C26 C23 C25 111.3(5) . . ?
C25 C23 C24 106.6(5) . . ?
C20 C19 C16 111.4(4) . . ?
C20 C19 C22 107.1(5) . . ?
C20 C19 C21 107.5(5) . . ?
C22 C19 C16 110.1(4) . . ?
C22 C19 C21 110.2(5) . . ?
C21 C19 C16 110.5(4) . . ?
C27 C32 C31 120.1(5) . . ?
C1 C2 C3 120.4(6) . . ?
C29 C28 C27 120.3(5) . . ?
C30 C31 C32 120.6(6) . . ?
C29 C30 C31 120.2(6) . . ?
C3 C4 C5 119.7(6) . . ?
C8 C7 P2 118.5(5) . . ?
C8 C7 C12 118.7(6) . . ?
C12 C7 P2 122.8(5) . . ?
C4 C3 C2 120.8(6) . . ?
C30 C29 C28 119.8(5) . . ?
C7 C8 C9 120.0(7) . . ?
C38 C33 P1 124.4(7) . . ?
C39 C33 P1 119.6(8) . . ?
C39 C33 C38 115.7(10) . . ?
C7 C12 C11 120.2(7) . . ?
C1 C6 C5 121.1(6) . . ?
C10 C11 C12 120.6(7) . . ?
C11 C10 C9 119.8(7) . . ?
C10 C9 C8 120.6(8) . . ?
C4 C5 C6 120.1(6) . . ?
C37 C36 C40 117.1(12) . . ?
C33 C38 C37 122.1(15) . . ?
C33 C39 C40 119.9(13) . . ?
C36 C37 C38 123.4(18) . . ?
C36 C40 C39 121.6(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.4619(10) . ?
Br1 Cu2 2.7368(10) 2_666 ?
Br1 Cu1 2.3927(10) . ?
P1 Cu1 2.1587(15) . ?
P1 O1 1.645(4) . ?
P1 C27 1.815(5) . ?
P1 C33 1.800(6) . ?
Br2 Cu2 2.4719(10) 2_666 ?
Br2 Cu1 2.3599(10) . ?
P2 Cu2 2.1842(14) . ?
P2 O2 1.646(3) . ?
P2 C1 1.816(5) . ?
P2 C7 1.820(5) . ?
O2 C15 1.383(6) . ?
O1 C13 1.381(6) . ?
C18 C17 1.395(6) . ?
C18 C13 1.402(6) . ?
C18 C23 1.536(7) . ?
C17 C16 1.390(7) . ?
C15 C14 1.389(6) . ?
C15 C16 1.401(6) . ?
C27 C32 1.375(8) . ?
C27 C28 1.402(7) . ?
C1 C2 1.362(7) . ?
C1 C6 1.366(8) . ?
C14 C13 1.388(7) . ?
C16 C19 1.534(6) . ?
C23 C24 1.543(7) . ?
C23 C26 1.525(7) . ?
C23 C25 1.540(8) . ?
C19 C20 1.524(7) . ?
C19 C22 1.533(7) . ?
C19 C21 1.533(8) . ?
C32 C31 1.383(8) . ?
C2 C3 1.390(8) . ?
C28 C29 1.383(8) . ?
C31 C30 1.375(9) . ?
C30 C29 1.368(9) . ?
C4 C3 1.337(9) . ?
C4 C5 1.342(10) . ?
C7 C8 1.374(9) . ?
C7 C12 1.392(8) . ?
C8 C9 1.396(10) . ?
C33 C38 1.360(14) . ?
C33 C39 1.305(13) . ?
C12 C11 1.392(10) . ?
C6 C5 1.386(10) . ?
C11 C10 1.354(12) . ?
C10 C9 1.366(12) . ?
C36 C37 1.24(3) . ?
C36 C40 1.340(17) . ?
C38 C37 1.367(12) . ?
C39 C40 1.423(19) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 -0.443 320.9 158.3 '1 CH2Cl2'
